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Andersen Thermostat
The Andersen thermostat is a proposal in molecular dynamics simulation for maintaining constant temperature conditions. It is based on the reassignment of a chosen atom or molecule's velocity. The new velocity is given by Maxwell–Boltzmann statistics In statistical mechanics, Maxwell–Boltzmann statistics describes the distribution of classical material particles over various energy states in thermal equilibrium. It is applicable when the temperature is high enough or the particle density ... for the given temperature. References External links Sklogwiki description Molecular dynamics {{AMO-physics-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative errors in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Temperature
Temperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measured with a thermometer. Thermometers are calibrated in various temperature scales that historically have relied on various reference points and thermometric substances for definition. The most common scales are the Celsius scale with the unit symbol °C (formerly called ''centigrade''), the Fahrenheit scale (°F), and the Kelvin scale (K), the latter being used predominantly for scientific purposes. The kelvin is one of the seven base units in the International System of Units (SI). Absolute zero, i.e., zero kelvin or −273.15 °C, is the lowest point in the thermodynamic temperature scale. Experimentally, it can be approached very closely but not actually reached, as recognized in the third law of thermodynamics. It would be impossible to extract energy as heat from a body at that temperature. Temperature is important in all fields of natur ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atom
Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons. Every solid, liquid, gas, and plasma is composed of neutral or ionized atoms. Atoms are extremely small, typically around 100 picometers across. They are so small that accurately predicting their behavior using classical physics, as if they were tennis balls for example, is not possible due to quantum effects. More than 99.94% of an atom's mass is in the nucleus. The protons have a positive electric charge, the electrons have a negative electric charge, and the neutrons have no electric charge. If the number of protons and electrons are equal, then the atom is electrically neutral. If an atom has more or fewer electrons than protons, then it has an overall negative or positive charge, respectively – such atoms are called ions. The electrons of an atom are a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecule
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are typically not consid ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Velocity
Velocity is the directional speed of an object in motion as an indication of its rate of change in position as observed from a particular frame of reference and as measured by a particular standard of time (e.g. northbound). Velocity is a fundamental concept in kinematics, the branch of classical mechanics that describes the motion of bodies. Velocity is a physical vector quantity; both magnitude and direction are needed to define it. The scalar absolute value (magnitude) of velocity is called , being a coherent derived unit whose quantity is measured in the SI (metric system) as metres per second (m/s or m⋅s−1). For example, "5 metres per second" is a scalar, whereas "5 metres per second east" is a vector. If there is a change in speed, direction or both, then the object is said to be undergoing an ''acceleration''. Constant velocity vs acceleration To have a ''constant velocity'', an object must have a constant speed in a constant direction. Constant direction cons ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Maxwell–Boltzmann Statistics
In statistical mechanics, Maxwell–Boltzmann statistics describes the distribution of Classical physics, classical material particles over various energy states in thermal equilibrium. It is applicable when the temperature is high enough or the particle density is low enough to render quantum effects negligible. The expected number of particles with energy \varepsilon_i for Maxwell–Boltzmann statistics is :\langle N_i \rangle = \frac = \frac\,g_i e^, where: *\varepsilon_i is the energy of the ''i''-th energy level, *\langle N_i \rangle is the average number of particles in the set of states with energy \varepsilon_i, *g_i is the Degenerate energy level, degeneracy of energy level ''i'', that is, the number of states with energy \varepsilon_i which may nevertheless be distinguished from each other by some other means,For example, two simple point particles may have the same energy, but different momentum vectors. They may be distinguished from each other on this basis, and th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
